MMsINC Database Search


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MMsINC code: MMs01050073

Type: Neutral
Formula: C₁₉H₁₈F₂N₂O₂

SMILES:

Fc1cc(NC(=O)C(N2Cc3c(cccc3)C2=O)C(C)C)ccc1F

InChI:

InChI=1/C19H18F2N2O2/c1-11(2)17(18(24)22-13-7-8-15(20)16(21)9-13)23-10-12-5-3-4-6-14(12)19(23)25/h3-9,11,17H,10H2,1-2H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1592 kcal/mol

Physical Properties
Molecular Weight: 344.361 g/mol	logS: -4.86456	SlogP: 3.8503	Reactive groups: 0

Topological Properties
Globularity: 0.118473	Sterimol/B1: 2.39357	Sterimol/B2: 3.24706	Sterimol/B3: 4.7073
Sterimol/B4: 7.64227	Sterimol/L: 15.7314

Surface and Volume Properties
Accessible surface: 567.835	Positive charged surface: 300.459	Negative charged surface: 267.375	Volume: 312.75
Hydrophobic surface: 474.376	Hydrophilic surface: 93.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.